(2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one

C20H19FN4O3S — CID 73352395

IUPAC(2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)SC2(CCCCC2)N1c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3S/c21-14-4-8-16(9-5-14)24-19(26)18(29-20(24)12-2-1-3-13-20)23-22-15-6-10-17(11-7-15)25(27)28/h4-11,22H,1-3,12-13H2/b23-18+
InChIKeyYNTPUQFKXMHLDX-PTGBLXJZSA-N
MW414.46 g/mol
LogP4.90
Rot. Bonds4

About (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one

(2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 73352395) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID73352395
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name(2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)SC2(CCCCC2)N1c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3S/c21-14-4-8-16(9-5-14)24-19(26)18(29-20(24)12-2-1-3-13-20)23-22-15-6-10-17(11-7-15)25(27)28/h4-11,22H,1-3,12-13H2/b23-18+
InChIKeyYNTPUQFKXMHLDX-PTGBLXJZSA-N
XLogP4.90
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one (CID 73352395) is (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one is O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)SC2(CCCCC2)N1c1ccc(F)cc1.
What is the InChIKey of (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is YNTPUQFKXMHLDX-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c21-14-4-8-16(9-5-14)24-19(26)18(29-20(24)12-2-1-3-13-20)23-22-15-6-10-17(11-7-15)25(27)28/h4-11,22H,1-3,12-13H2/b23-18+.
What are the key properties of (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one?
(2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 414.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 73352395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).